CADASTER Workshop on the development and application of QSAR models with respect to the REACH guidelines

The second CADASTER workshop will be organized in Helmholtz-Zentrum München, Neuherberg, Germany and will take place from October 7th to 9th 2012. It will provide a tutorial to all interested partners, including industry and SMEs, on how to develop new models for the assessment of REACH-end points (in particular for new scaffolds of compounds for which there are no reliable QSAR models) and how to use the software developed by the project participants.

The REACH regulation advocates the use of non-animal testing methods for risk assessment of chemicals, but guidance is needed on how these methods should be used. The procedures include alternative methods such as chemical and biological read-across, in vitro results, in vivo information on analogues, (Q)SARs and exposure based waiving. The concept of Intelligent Testing Strategies (ITS) for regulatory endpoints has been outlined to facilitate the assessment.

CADASTER aims at providing the practical guidance to integrated environmental risk assessment procedures by carrying out a full environmental hazard and risk assessment for chemicals belonging to four selected compound classes. The QSAR models and data produced during the project will be made publicly available and accessible to all interested partners and stakeholders. They will be available as an on-line and standalone tools and will be compatible for integration within the OECD QSAR Toolbox. It will be freely distributed to SMEs and other industrial partners. The support and development of new models will be continued by the company eADMET GmbH.

Workshop materials

Workshop materials are available here.

Workshop Chairs

Prof. Willie Peijnenburg (RIVM, project coordinator) and Dr. Igor V. Tetko (HMGU, local organizer)

Local Organizing Committee

Dr. Eva Schlosser (HMGU), Stefan Brandmaier (HMGU), Pantelis Sopasakis (HMGU), Dr. Igor V. Tetko (HMGU)


Registration and poster submission deadline finally extended until September 20th
Registration and poster submission deadline extended until September 14th
To register for the workshop, please visit this site and fill in the form until 31, August 2012. In case you have problems with the registration, you can also send an eMail containing the required information to workshop2012 [at] There is no conference fee.
To submit an abstract for poster presentation, please click here.
There will be two sessions

  • Risk assessment
  • QSAR / QSPR modelling

The agenda will be as follows:

Sunday, October 7th

Time Topic Speaker
16:00-18:00 Registration and welcome reception at the Helmholtz Zentrum, Building 57
19:30-22:00 Guided walk over the Octoberfest

Monday,October 8th

  • Main topic: Data collection and QSAR Model development for REACH
Time Topic Speaker
08:00-09:00 Registration
09:00-09:10 Opening of the workshop. Welcome from the organizers. Dr. Igor V. Tetko, HMGU, Germany
09:15-09:35 Overview of CADASTER: project goals, achievements and lessons Prof. Willie Peijnenburg, RIVM, The Netherlands
09:40-10:10 Reflections on Partnering from the results of the OpenTox and CADASTER projects Dr. Barry Hardy, Douglas Connect, Switzerland
10:15-10:45 Lessons from collection of experimental data and experimental testing in CADASTER Dr. Mojca Kos Durjava, PHI, Slovenia
10:45-11:00 Coffee Break
11:00-11:30 ITS for Environmental Toxicology in REACH Prof. Gerrit Schüürmann, UFZ Leipzig, Germany
11:35-12:05 Development of models according to the OECD principles Prof. Ester Papa, University of Insubria, Italy
12:10-12:40 Development arnd validation of models for TAZ/BTAZ and fragrances Simona Kovarich, University of Insubria, Italy
12:40-14:00 Lunch
14:00-14:30 Current and Future Methods to Group Chemicals to Perform Read-Across Prof. M. Cronin, Liverpool John Moores University, UK
14:35-15:05 Uncertainty in QSAR predictions for probabilistic risk assessment Dr. Ullrika Sahlin, Linneaus University, Sweden
15:10-15:40 Applicability domain assessment for QSAR models: status quo and perspectives Dr. Iurii Sushko, eADMET GmbH, Germany
15:40-15:55 Coffee Break
15:55-16:45 Practical training in the use of the QSPR-THESAURUS platform in application of QSAR modeling tools Dr. Igor V. Tetko, Stefan Brandmaier, HMGU, Germany
16:45-18:15 Poster session
19:15-20:30 Guided tour
20:30 Workshop dinner

Tuesday, October 9th

  • Main topic: Case studies and use of QSARs in the risk assessment
Time Topic Speaker
09:00-09:30 EPA's ToxCast Project: Lessons learned and future directions for use of HTS in predicting in vivo toxicology -- A Chemical Perspective Dr. Ann Richard, Environmental Protection Agency, USA
09:35-10:05 Addressing QSPR uncertainty in chemical exposure and effect assessment - examples from the CADASTER classes Laura Golsteijn, Radboud University Nijmegen, The Netherlands
10:05-10:15 Coffee Break
10:15-10:45 UBA Lessons of using QSAR models with respect to REACH Dr. Marc Brandt, Umwelt Bundesamt, Germany
10:50-11:20 Using SSD approach to quantify uncertainty from QSAR estimates of effects data - examples from the CADASTER classes Dr. Tom Aldenberg, RIVM, The Netherlands
11:20-11:30 Coffee Break
11:30-12:00 Read across estimates - uncertainty in the risk assessment for the CADASTER class of fragrance substances Dr. Emiel Rorije, RIVM, The Netherlands
12:00-13:00 Lunch
13:00-13:30 Supporting chemical risk assessments with computational methods: challenges and perspectives Dr. Andrew Worth, JRC, Italy
13:35-14:05 QSAR integrated risk assessment – prioritization within the four CADASTER classes Dr. Ullrika Sahlin, Linneaus University, Sweden
14:05-14:20 Coffee Break
14:20-14:50 Modelling the costs of chemical impacts on wildlife populations: the case of peregrine falcons (Falco peregrinus) exposed to PBDEs Dr. Aafke Schipper, Radboud University Nijmegen, The Netherlands
14:55-15:25 Use of QSAR information available at QSPR-THESAURUS for risk assessment Pantelis Sopasakis, National Technical University of Athens, Greece
15:30-16:00 Panel discussion Dr. Mike Comber, Mike Comber Consulting, Belgium
16:00-16:10 Closing remarks
17:00 Social event


Invited lecture
Case study
Practical training

To download the agenda, please click here